(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone

C13H16ClNO2 — CID 107224950

IUPAC(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESCc1c(Cl)cccc1C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H16ClNO2/c1-9-11(5-2-6-12(9)14)13(17)15-7-3-4-10(16)8-15/h2,5-6,10,16H,3-4,7-8H2,1H3/t10-/m0/s1
InChIKeyNCSJAQMQMUBELE-JTQLQIEISA-N
MW253.73 g/mol
LogP2.25
Rot. Bonds1

About (3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone

(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 107224950) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
PubChem CID107224950
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESCc1c(Cl)cccc1C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H16ClNO2/c1-9-11(5-2-6-12(9)14)13(17)15-7-3-4-10(16)8-15/h2,5-6,10,16H,3-4,7-8H2,1H3/t10-/m0/s1
InChIKeyNCSJAQMQMUBELE-JTQLQIEISA-N
XLogP2.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-amino-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43502725
(3-chloro-2-methylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 107098081
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
(3-bromo-2-chlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103993791
(2-hydroxy-3-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390697
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
(2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300623
(2,5-dichlorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 93032488
(2,3-dimethylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78783803
(3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 107100020
(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837
N-(2-chlorophenyl)-2-[2-(3-hydroxypiperidine-1-carbonyl)anilino]acetamide
CID 60536747

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (CID 107224950) is (3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is Cc1c(Cl)cccc1C(=O)N1CCC[C@H](O)C1.
What is the InChIKey of (3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is NCSJAQMQMUBELE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9-11(5-2-6-12(9)14)13(17)15-7-3-4-10(16)8-15/h2,5-6,10,16H,3-4,7-8H2,1H3/t10-/m0/s1.
What are the key properties of (3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 253.73 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 107224950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).